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Jasmolactone

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: Jasmolactone
IUPAC Name: 6-[(E)-hex-3-enyl]oxan-2-one
Molecular Formula: C13H25N
SMILES: CCC=CCCC1CCCC(=O)O1
Inchi: 1S/C11H18O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h3-4,10H,2,5-9H2,1H3/b4-3+
Inchi Key: UJHDFCVFLRPEJQ-ONEGZZNKSA-N
Cas No: 68959-28-4

Functional Group

Ketones
Pyran

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 11969488
Zinc: ZINC2384611
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 195.34
Mass (g/mol) 182.131
Molar Refractivity 64.35
Net Charge
HBD
HBA 1
Rt Bonds 9
Rings 1
TPSA 23.79
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 140.00 @ 1.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) >1
Fraction Csp3 0.92
LogP 2.829
iLOGP 3.42
XLOGP3 5.58
WLOGP 4.68
MLOGP 3.54
ESOL Log S -3.97
ESOL Solubility (mg/ml) 0.021
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.84
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.44
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.861
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.005
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0